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COMGENEX-ZINC06777208

 MMsINC code: MMs01209532
Type: Neutral
Formula: C21H34N2O4
SMILES:   O1CCCC1CNC(=O)C1N(C(=O)C2CCCC2)C2(OC1)CC(CCC2)C
InChI:   InChI=1/C21H34N2O4/c1-15-6-4-10-21(12-15)23(20(25)16-7-2-3-8-16)18(14-27-21)19(24)22-13-17-9-5-11-26-17/h15-18H,2-14H2,1H3,(H,22,24)/t15-,17-,18-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.513 g/mol  logS: -4.19781  SlogP: 2.6056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789978  Sterimol/B1: 2.47475  Sterimol/B2: 2.48232  Sterimol/B3: 5.93653
  Sterimol/B4: 8.60363  Sterimol/L: 17.1956 
 
 Surface and Volume Properties
  Accessible surface: 655.046  Positive charged surface: 514.896  Negative charged surface: 140.15  Volume: 380.25
  Hydrophobic surface: 575.225  Hydrophilic surface: 79.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.